1-{2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 271718
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(c(nc(s1)Cc1cc(c(cc1)OC)OC)C)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C15H17NO3S/c1-9-15(10(2)17)20-14(16-9)8-11-5-6-12(18-3)13(7-11)19-4/h5-7H,8H2,1-4H3
• InChIKey: SOWOBZQEDRBXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-{2-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

Database IDs

• MDL Number: MFCD11802325
• PubChem SID: 164327628
• PubChem CID: 31264227

CALCULATED PROPERTIES

• Acid pKa: 14.81419
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.095509
• LogD (pH = 7.4): 2.095557
• Log P: 2.0955577
• Molar Refractivity: 78.1338 cm^3
• Polarizability: 30.025425 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%